Boost all-electron full-potential DFT calculation with the domain specific SIRIUS library.

We introduce the EXCITING-PLUS(EP) full potential linearized augmented plane wave (FP-LAPW) code interfaced with domain specific SIRIUS library. EP is a traditional FP-LAPW solide stated DFT code that suffers from the limitation of eigen system solver and non-distributed large data array. SIRIUS is a collection of common calculation elements within the family of pseudo potential plane wave DFT and FP-LAPW DFT. By abstracting and encapsulating the common objects SIRIUS can be interfaced with FP-LAPW codes like ELK and PP-PW codes like Quantum Esspresso. The library includes iterative type eigen system solver of the Davidson type, so that it can extend the ability of host code to deal with larger systems. We demonstrate the accuracy and efficiency of EP interfaced with SIRIUS. The interface improved the host code to handle larger systems. We tested small crystalline materials and got good accuracy in total energy and magnetic moment. We also tested magnetic molecules up to 100-200 atoms and got almost ideal scaling. The overall benchmark results show that SIRIUS is a powerful and efficient tool as a directly usable DFT-library rather than traditional algebra/math library.